Article: In silico evaluation via the docking of selected antidiabetic phytochemicals on proteins in the insulin signalling pathway: PTP1B, IRS1 and PP2A Journal: International Journal of Data Mining and Bioinformatics (IJDMB) 2025 Vol.29 No.1/2 pp.150 - 168 Abstract: Type II diabetes mellitus (T2MD) is a worldwide disease, caused by the resistance of tissues to insulin. In this study, eight potential antidiabetic phytochemicals from Gundelia tournefortii and Ocimum basilicum were tested in silico. To this aim, we docked the phytochemicals on pivotal proteins in the insulin signalling pathway using the docking protocol of AutoDock. This work aimed at understanding the mechanism of action of these phytochemicals by finding the optimal binding site, calculating the best orientation, and studying the amino acids involved at the interaction interface between the phytochemicals and each protein target. Our results indicated that stigmasterol, beta-amyrinm, beta-sitosterol, lupeol-trifluoroacetate and lupeol introduce good binding to PTP1B, IRS1, and PP2A and are candidate drugs for the treatment of T2DM. The results of the study may serve as a focal point for drug discovery that may be further extended in the in vitro, in vivo and clinical studies. Inderscience Publishers - linking academia, business and industry through research

Title: In silico evaluation via the docking of selected antidiabetic phytochemicals on proteins in the insulin signalling pathway: PTP1B, IRS1 and PP2A

Authors: Hazim Alsharabaty; Niveen Alayasi; Safa Radi Jabarin; Siba Shanak; Hilal Zaid

Addresses: Faculty of Sciences, Arab American University, P.O. Box 240, Jenin, Palestine ' Faculty of Sciences, Arab American University, P.O. Box 240, Jenin, Palestine ' Faculty of Sciences, Arab American University, P.O. Box 240, Jenin, Palestine ' Faculty of Sciences, Arab American University, P.O. Box 240, Jenin, Palestine ' Faculty of Medicine, Arab American University, P.O. Box 240, Jenin, Palestine

Abstract: Type II diabetes mellitus (T2MD) is a worldwide disease, caused by the resistance of tissues to insulin. In this study, eight potential antidiabetic phytochemicals from Gundelia tournefortii and Ocimum basilicum were tested in silico. To this aim, we docked the phytochemicals on pivotal proteins in the insulin signalling pathway using the docking protocol of AutoDock. This work aimed at understanding the mechanism of action of these phytochemicals by finding the optimal binding site, calculating the best orientation, and studying the amino acids involved at the interaction interface between the phytochemicals and each protein target. Our results indicated that stigmasterol, beta-amyrinm, beta-sitosterol, lupeol-trifluoroacetate and lupeol introduce good binding to PTP1B, IRS1, and PP2A and are candidate drugs for the treatment of T2DM. The results of the study may serve as a focal point for drug discovery that may be further extended in the in vitro, in vivo and clinical studies.

Keywords: diabetes; phytochemicals; in silico; Gundelia tournefortii; Ocimum basilicum; docking; AutoDock.

DOI: 10.1504/IJDMB.2025.143011

International Journal of Data Mining and Bioinformatics, 2025 Vol.29 No.1/2, pp.150 - 168

Received: 21 Jul 2023
Accepted: 04 Mar 2024
Published online: 02 Dec 2024 *

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Title: In silico evaluation via the docking of selected antidiabetic phytochemicals on proteins in the insulin signalling pathway: PTP1B, IRS1 and PP2A

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